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BDBM50188033

E3L047862

Internal ID: BDB047862

Activity data available Local docking-ready structure

Dock with P37231 Dock with Q07869

Structure

/e3_file/ligand_db/generated/BDB047862/BDB047862.sdf

Basic Properties

Compound ID

E3L047862

Internal ID

BDB047862

Molecular formula

C26H25F3N2O4

Molecular weight

486.490000

Exact mass

486.176642

XLogP

6.0124

TPSA

77.4900

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

IC50 unknown 352.00000000 nM
2 activity record(s) imported

InChIKey

VHDZXMLOJYTMRT-UHFFFAOYSA-N

SMILES

CCOC(Cc1ccc2c(c1)cc(C)n2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O

Aliases

BDBM50188033 (preferred) 2-ethoxy-3-(2-methyl-1-((5-methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid (source_name) BDBM50188033 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P37231	PPARG;NR1C3 Peroxisome proliferator-activated receptor gamma	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50188033	medium ; target=Peroxisome proliferator-activated receptor gamma
Q07869	PPARA;NR1C1;PPAR Peroxisome proliferator-activated receptor alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50188033	medium ; target=Peroxisome proliferator-activated receptor alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50188033	Open	-	10.1016/j.bmcl.2006.05.007 PMID: 16737814
PubChem	CID10096907	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOC(Cc1ccc2c(c1)cc(C)n2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047862/BDB047862.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047862/BDB047862.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047862/BDB047862.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047862/BDB047862.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047862/BDB047862.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Peroxisome proliferator-activated receptor alpha Q07869 E3 ligase component	BindingDB:BDBM50188033	IC50	352 nM	Moderate	DOI: 10.1016/j.bmcl.2006.05.007 PMID: 16737814	1
Peroxisome proliferator-activated receptor gamma P37231 E3 ligase component	BindingDB:BDBM50188033	IC50	8000 nM	Low	DOI: 10.1016/j.bmcl.2006.05.007 PMID: 16737814	1